8X1F

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4CE5

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.6	291.15	100 mM citrate buffer (pH 5.6) 200 mM ammonium acetate 30% (w/v) PEG-MME 4000 0.1 mM pyridoxal phosphate

Crystal Properties
Matthews coefficient	Solvent content
3.81	67.73

Symmetry
Space Group	I 1 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS3 6M		2023-07-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRF BEAMLINE BL18U1	0.9785	SSRF	BL18U1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2.3	47	97.6	0.126	0.162	0.1	6.1	3.9		46471			34.89

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.3	2.38	98.4		0.556	0.716	0.446		3.9

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.3	47	43949	2519	97.46	0.22333	0.2211	0.26246	RANDOM	36.916

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
1.45		-5.73	-2.61		1.47

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	16.035
r_dihedral_angle_2_deg	8.599
r_dihedral_angle_1_deg	7.272
r_long_range_B_refined	5.863
r_long_range_B_other	5.855
r_scangle_other	4.405
r_mcangle_it	3.899
r_mcangle_other	3.899
r_scbond_it	2.907
r_scbond_other	2.906

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	16.035
r_dihedral_angle_2_deg	8.599
r_dihedral_angle_1_deg	7.272
r_long_range_B_refined	5.863
r_long_range_B_other	5.855
r_scangle_other	4.405
r_mcangle_it	3.899
r_mcangle_other	3.899
r_scbond_it	2.907
r_scbond_other	2.906
r_mcbond_it	2.63
r_mcbond_other	2.625
r_angle_refined_deg	1.452
r_angle_other_deg	0.492
r_chiral_restr	0.064
r_bond_refined_d	0.007
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_dihedral_angle_4_deg
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded